PubChemLite - Goe 7775 (C23H16N4O3)

Structural Information

Molecular Formula

SMILES

C1C2=C3C4=C(C=CC(=C4)O)N(C3=C5C(=C2C(=O)N1)C6=C(N5)C=CC(=C6)O)CCC#N

InChI

InChI=1S/C23H16N4O3/c24-6-1-7-27-17-5-3-12(29)9-14(17)18-15-10-25-23(30)20(15)19-13-8-11(28)2-4-16(13)26-21(19)22(18)27/h2-5,8-9,26,28-29H,1,7,10H2,(H,25,30)

InChIKey

MOLNMKQTRJFQDM-UHFFFAOYSA-N

Compound name

3-(7,19-dihydroxy-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.12953	198.9
[M+Na]+	419.11147	214.5
[M-H]-	395.11497	199.4
[M+NH4]+	414.15607	212.4
[M+K]+	435.08541	200.4
[M+H-H2O]+	379.11951	186.4
[M+HCOO]-	441.12045	209.7
[M+CH3COO]-	455.13610	206.5
[M+Na-2H]-	417.09692	198.3
[M]+	396.12170	198.0
[M]-	396.12280	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12953

198.9

[M+Na]+

419.11147

214.5

[M-H]-

395.11497

199.4

[M+NH4]+

414.15607

212.4

[M+K]+

435.08541

200.4

[M+H-H2O]+

379.11951

186.4

[M+HCOO]-

441.12045

209.7

[M+CH3COO]-

455.13610

206.5

[M+Na-2H]-

417.09692

198.3

[M]+

396.12170

198.0

[M]-

396.12280

198.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Goe 7775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe